Geometry & MOs

Info

ID:

149402

PubChem CID:

53789075

Reduced:

PO6C68H109 (2)

Stoich.:

AB6C68D109 (2)

Weight, g/mol:

260.163711

ΔHf, kcal/mol:

-611.16

Dipole, Da:

9.96

IP(EA), eV:

 -8.14(-1.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

8-amino-4-pentyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(12),6,8,10-tetraen-10-ol

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCCOC(=O)C1=CC(=C(C(=C1)C(C)(C)C)C2=C3C(=CC=C2)C4=C(C(=C(C(=C34)P(O)OP(O)O)C5=C(C=C(C=C5C(C)(C)C)C(=O)OCCCCCCCCCCCCCCCC)C(C)(C)C)C6=C(C=C(C=C6C(C)(C)C)C(=O)OCCCCCCCCCCCCCCCC)C(C)(C)C)C7=C(C=C(C=C7C(C)(C)C)C(=O)OCCCCCCCCCCCCCCCC)C(C)(C)C)C(C)(C)C

DOS

IR

Vibrations